2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C29H29NO6S — CID 58956095

IUPAC2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C29H29NO6S/c1-18(2)36-24-7-5-6-21(15-24)29-28(20-8-10-22(33-4)11-9-20)30-26(37-29)16-34-23-12-13-25(19(3)14-23)35-17-27(31)32/h5-15,18H,16-17H2,1-4H3,(H,31,32)
InChIKeyXKAQLIRCUJKQDG-UHFFFAOYSA-N
MW519.62 g/mol
LogP6.62
Rot. Bonds11

About 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 58956095) has the molecular formula C29H29NO6S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID58956095
Molecular FormulaC29H29NO6S
Molecular Weight519.62 g/mol
Exact Mass519.17
IUPAC Name2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C29H29NO6S/c1-18(2)36-24-7-5-6-21(15-24)29-28(20-8-10-22(33-4)11-9-20)30-26(37-29)16-34-23-12-13-25(19(3)14-23)35-17-27(31)32/h5-15,18H,16-17H2,1-4H3,(H,31,32)
InChIKeyXKAQLIRCUJKQDG-UHFFFAOYSA-N
XLogP6.62
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956125
2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956215
2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 11585006
2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956043
2-[4-[[4-(4-methoxyphenyl)-5-naphthalen-1-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 44627944
2-[2-methyl-4-[[5-(4-phenylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956141
2-[4-[[4-(3-chloro-4-methoxyphenyl)-5-(4-phenylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955975
2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955988
2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956085
2-[4-[[4-(3-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956102
2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44627303
2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58955971

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 58956095) is 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(OC(C)C)c2)cc1.
What is the InChIKey of 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is XKAQLIRCUJKQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6S/c1-18(2)36-24-7-5-6-21(15-24)29-28(20-8-10-22(33-4)11-9-20)30-26(37-29)16-34-23-12-13-25(19(3)14-23)35-17-27(31)32/h5-15,18H,16-17H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 519.62 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58956095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).